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2942-59-8

2-氯烟酸(2942-59-8)质谱(MS)

产品名称:2-氯烟酸

CAS:2942-59-8

分子式:C6H4ClNO2

分子量: 157.55

InChI:InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)

InChIKey: IBRSSZOHCGUTHI-UHFFFAOYSA-N

Smiles:C1(Cl)=NC=CC=C1C(O)=O

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    Mass

    MS-NW-7245          
    2-chloronicotinic acid
    C6H4ClNO2           (Mass of molecular ion:    157)
    

       Source Temperature: 160 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          17.0       1.4
          18.0       6.0
          26.0       6.5
          27.0       2.6
          28.0       3.9
          36.0       1.2
          37.0       3.7
          38.0       5.7
          38.5       1.4
          39.0      11.0
          40.0       1.0
          45.0       6.9
          48.0       1.0
          49.0       5.9
          50.0      27.9
          51.0      21.8
          52.0       5.2
          53.0       2.2
          56.0       3.7
          57.0       1.1
          60.0       1.1
          61.0       1.5
          62.0       2.5
          65.0       1.9
          66.0       7.2
          67.0       3.4
          75.0       4.6
          76.0      24.2
          77.0      21.3
          78.0      14.2
          79.0       1.0
          84.0       2.7
          85.0       6.7
          86.0       2.3
          87.0       2.9
          93.0       3.0
          94.0       8.1
         112.0      33.2
         113.0       8.0
         114.0      11.0
         115.0       2.5
         122.0       3.3
         140.0      63.2
         141.0       4.8
         142.0      21.1
         143.0       1.5
         157.0     100.0
         158.0       7.2
         159.0      33.5
         160.0       2.3
    

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C6 H4 Cl N O2 0.040 g : 0.5 ml DMSO-d6
    2-chloronicotinic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 8.569 C 8.241 D 7.556 J(B,C)=2.0HZ J(B,D)=4.8HZ J(C,D)=7.7HZ

         Hz     ppm     Int.
    

        771.00   8.609    652
        769.04   8.587    774
        766.31   8.557    747
        764.26   8.534    802
        743.36   8.301    738
        741.41   8.279    688
        735.74   8.216   1000
        733.69   8.193    809
        682.52   7.621    914
        677.73   7.568    842
        674.80   7.535    740
        670.02   7.482    663
    

KBr disc

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nujol mull

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